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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | D3H | 1A1' |
| hartrees | |
|---|---|
| Energy at 0K | -117.525423 |
| Energy at 298.15K | -117.531803 |
| HF Energy | -117.066365 |
| Nuclear repulsion energy | 75.187551 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1' | 3199 | 3032 | 0.00 | |||
| 2 | A1' | 1540 | 1460 | 0.00 | |||
| 3 | A1' | 1237 | 1173 | 0.00 | |||
| 4 | A1" | 1162 | 1102 | 0.00 | |||
| 5 | A2' | 1090 | 1034 | 0.00 | |||
| 6 | A2" | 3295 | 3124 | 26.33 | |||
| 7 | A2" | 859 | 815 | 0.18 | |||
| 8 | E' | 3187 | 3021 | 18.11 | |||
| 8 | E' | 3187 | 3021 | 18.11 | |||
| 9 | E' | 1474 | 1397 | 0.59 | |||
| 9 | E' | 1474 | 1397 | 0.59 | |||
| 10 | E' | 1077 | 1021 | 5.35 | |||
| 10 | E' | 1077 | 1021 | 5.35 | |||
| 11 | E' | 914 | 866 | 18.93 | |||
| 11 | E' | 914 | 866 | 18.93 | |||
| 12 | E" | 3276 | 3105 | 0.00 | |||
| 12 | E" | 3276 | 3105 | 0.00 | |||
| 13 | E" | 1219 | 1155 | 0.00 | |||
| 13 | E" | 1219 | 1155 | 0.00 | |||
| 14 | E" | 742 | 703 | 0.00 | |||
| 14 | E" | 742 | 703 | 0.00 |
| A | B | C |
|---|---|---|
| 0.66306 | 0.66306 | 0.41524 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.876 | 0.000 |
| C2 | 0.758 | -0.438 | 0.000 |
| C3 | -0.758 | -0.438 | 0.000 |
| H4 | 0.000 | 1.466 | 0.921 |
| H5 | 1.269 | -0.733 | 0.921 |
| H6 | -1.269 | -0.733 | 0.921 |
| H7 | 0.000 | 1.466 | -0.921 |
| H8 | 1.269 | -0.733 | -0.921 |
| H9 | -1.269 | -0.733 | -0.921 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5167 | 1.5167 | 1.0935 | 2.2464 | 2.2464 | 1.0935 | 2.2464 | 2.2464 | C2 | 1.5167 | 1.5167 | 2.2464 | 1.0935 | 2.2464 | 2.2464 | 1.0935 | 2.2464 | C3 | 1.5167 | 1.5167 | 2.2464 | 2.2464 | 1.0935 | 2.2464 | 2.2464 | 1.0935 | H4 | 1.0935 | 2.2464 | 2.2464 | 2.5388 | 2.5388 | 1.8413 | 3.1362 | 3.1362 | H5 | 2.2464 | 1.0935 | 2.2464 | 2.5388 | 2.5388 | 3.1362 | 1.8413 | 3.1362 | H6 | 2.2464 | 2.2464 | 1.0935 | 2.5388 | 2.5388 | 3.1362 | 3.1362 | 1.8413 | H7 | 1.0935 | 2.2464 | 2.2464 | 1.8413 | 3.1362 | 3.1362 | 2.5388 | 2.5388 | H8 | 2.2464 | 1.0935 | 2.2464 | 3.1362 | 1.8413 | 3.1362 | 2.5388 | 2.5388 | H9 | 2.2464 | 2.2464 | 1.0935 | 3.1362 | 3.1362 | 1.8413 | 2.5388 | 2.5388 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.000 | C1 | C2 | H5 | 117.862 | |
| C1 | C2 | H8 | 117.862 | C1 | C3 | C2 | 60.000 | |
| C1 | C3 | H6 | 117.862 | C1 | C3 | H9 | 117.862 | |
| C2 | C1 | C3 | 60.000 | C2 | C1 | H4 | 117.862 | |
| C2 | C1 | H7 | 117.862 | C2 | C3 | H6 | 117.862 | |
| C2 | C3 | H9 | 117.862 | C3 | C1 | H4 | 117.862 | |
| C3 | C1 | H7 | 117.862 | C3 | C2 | H5 | 117.862 | |
| C3 | C2 | H8 | 117.862 | H4 | C1 | H7 | 114.682 | |
| H5 | C2 | H8 | 114.682 | H6 | C3 | H9 | 114.682 |